Table I. Open in new tab Pathway...

Accurate m/z Valuea

Adduct

Predicted Mass^b

Putative Compound

Pathway^c

Fold Change, Droplet^d

Fold Change, Spray^d

VIP Ranking^e

450.0536

m−H

451.0641

5-Methylsulfinylpentyl glucosinolate

0.10

7.89

462.0879

m−H

463.0952

7-Methylthioheptyl glucosinolate

25.61

428.1081

m−H

427.1087

7-Octenyl glucosinolate

0.10

6.27

135

476.1009

m−H

477.1161

8-Methylthiooctyl glucosinolate

489.39

434.0212

m−H

435.0285

Glucoberteroin

0.08

400.96

136

420.0445

m−H

421.0518

Glucoerucin

0.07

491.81

492.0947

m−H

493.1020

Glucohirsutin

14.87

436.0375

m−H

437.0448

Glucoraphanin

0.11

7.19

388.0424

m−H

389.0497

Progoitrin

0.02

447.61

1,028

157.1203

m+H

156.1130

3-Indoleacetonitrile

11.66

905

293.1700

m+H

292.1627

12-OPDA

JA metabolism

19,640.00

788

209.9645

m−H

210.9718

JA metabolism

4.23

324.2425

m+H

323.2352

JA-Ile

JA signaling

55.09

303

125.0156

m+H

124.0083

Salicyl alcohol/catechol monomethyl ether

SA degradation

0.32

2,933.40

4,962

121.0451

m−H

122.0524

Benzoic acid/salicyl aldehyde

SA metabolism

0.04

435.41

244

Table I.

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Pathway reconstruction of m/z values that respond differently to droplet and spray inoculation with P. cucumerina

Accurate m/z Valuea	Adduct	Predicted Mass^b	Putative Compound	Pathway^c	Fold Change, Droplet^d	Fold Change, Spray^d	VIP Ranking^e
450.0536	m−H	451.0641	5-Methylsulfinylpentyl glucosinolate	GS	0.10	7.89	36
462.0879	m−H	463.0952	7-Methylthioheptyl glucosinolate	GS	NI	25.61	61
428.1081	m−H	427.1087	7-Octenyl glucosinolate	GS	0.10	6.27	135
476.1009	m−H	477.1161	8-Methylthiooctyl glucosinolate	GS	NI	489.39	16
434.0212	m−H	435.0285	Glucoberteroin	GS	0.08	400.96	136
420.0445	m−H	421.0518	Glucoerucin	GS	0.07	491.81	9
492.0947	m−H	493.1020	Glucohirsutin	GS	NI	14.87	10
436.0375	m−H	437.0448	Glucoraphanin	GS	0.11	7.19	2
388.0424	m−H	389.0497	Progoitrin	GS	0.02	447.61	1,028
157.1203	m+H	156.1130	3-Indoleacetonitrile	GS	NI	11.66	905
293.1700	m+H	292.1627	12-OPDA	JA metabolism	19,640.00	NI	788
209.9645	m−H	210.9718	JA	JA metabolism	4.23	NI	15
324.2425	m+H	323.2352	JA-Ile	JA signaling	55.09	NI	303
125.0156	m+H	124.0083	Salicyl alcohol/catechol monomethyl ether	SA degradation	0.32	2,933.40	4,962
121.0451	m−H	122.0524	Benzoic acid/salicyl aldehyde	SA metabolism	0.04	435.41	244

Accurate m/z Valuea	Adduct	Predicted Mass^b	Putative Compound	Pathway^c	Fold Change, Droplet^d	Fold Change, Spray^d	VIP Ranking^e
450.0536	m−H	451.0641	5-Methylsulfinylpentyl glucosinolate	GS	0.10	7.89	36
462.0879	m−H	463.0952	7-Methylthioheptyl glucosinolate	GS	NI	25.61	61
428.1081	m−H	427.1087	7-Octenyl glucosinolate	GS	0.10	6.27	135
476.1009	m−H	477.1161	8-Methylthiooctyl glucosinolate	GS	NI	489.39	16
434.0212	m−H	435.0285	Glucoberteroin	GS	0.08	400.96	136
420.0445	m−H	421.0518	Glucoerucin	GS	0.07	491.81	9
492.0947	m−H	493.1020	Glucohirsutin	GS	NI	14.87	10
436.0375	m−H	437.0448	Glucoraphanin	GS	0.11	7.19	2
388.0424	m−H	389.0497	Progoitrin	GS	0.02	447.61	1,028
157.1203	m+H	156.1130	3-Indoleacetonitrile	GS	NI	11.66	905
293.1700	m+H	292.1627	12-OPDA	JA metabolism	19,640.00	NI	788
209.9645	m−H	210.9718	JA	JA metabolism	4.23	NI	15
324.2425	m+H	323.2352	JA-Ile	JA signaling	55.09	NI	303
125.0156	m+H	124.0083	Salicyl alcohol/catechol monomethyl ether	SA degradation	0.32	2,933.40	4,962
121.0451	m−H	122.0524	Benzoic acid/salicyl aldehyde	SA metabolism	0.04	435.41	244

The m/z values were detected by MALDI-Q-TOF analysis. Values were selected (1) when showing a statistically significant interaction between inoculation method and P. cucumerina and (2) if at least one additional mass prediction could be annotated to the same metabolic pathway. ^bThe m/z values were corrected for adducts and/or for carbon isotopes (m/z tolerance = 0.05 D) using MarVis software. ^cMass predictions were cross referenced against publicly available databases (ChemSpider, METLIN, MassBank, PubChem, KEGG, AraCyc, and MetaCyc) and selected at a mass accuracy fit of 0.05 D. GS, Glucosinolates. ^dFold change values of m/z values were determined using MetaboAnalyst software. NI, No statistically significant induction or repression by P. cucumerina. ^eVIP, Variable importance for projection ranking, derived from the loading plot of the O2PLS-DA analysis (Supplemental Fig. S3).

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